Abstract

TEDJANI, M.. Structural, electronic, and elastic properties of tetragonal Sr_0.5 Be_0.5 TiO₃: Ab-initio calculation. Rev. mex. fis. [online]. 2021, vol.67, n.2, pp.299-304.  Epub Feb 16, 2022. ISSN 0035-001X.  https://doi.org/10.31349/revmexfis.67.299.

In this theoretical study, we present for the first time, to the best of our knowledge, the structural, electronic, and elastic properties of perovskite Sr 0.5 Be 0.5 TiO3 type structure (Tetragonal), P4/mmm, space group, 123, using the full potential linearized augmented plane wave (FP-LAPW) method based on density functional theory (DFT) integrated into the Wien2k code . The generalized gradient approximation (GGA-PBEsol) and local density approximation have been used for the exchange correlation potential. The electronic properties represented by the band structure (BS) and DOS as well as the (PDOS) partial density of states, allowed to obtain semiconductor compounds, which have been calculated with mBJ approximation. The elastic constants were reported, and we verified the stability conditions of our materials elastically. These theoretical results open the way for experimental and other theoretical studies of this compound.

Keywords : Ab-initio calculation; elastics constants; Sr _0.5 Be _0.5 TiO₃ tetragonal N^◦123; Wien2k.

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